Band structure of silicene on the zirconium diboride (0001) thin film surface - convergence of experiment and calculations in the one-Si-atom Brillouin zone

Abstract

So far, it represents a challenging task to reproduce angle-resolved photoelectron (ARPES) spectra of epitaxial silicene by first-principles calculations. Here, we report on the resolution of the previously controversial issue related to the structural configuration of silicene on the ZrB${}_2$(0001) surface and its band structure. In particular, by representing the band structure in a large Brillouin zone associated with a single Si atom, it is found that the imaginary part of the one-particle Green's function follows the spectral weight observed in ARPES spectra. By additionally varying the in-plane lattice constant, the results of density functional theory calculations and ARPES data obtained in a wide energy range converge into the "planar-like" phase and provide the orbital character of electronic states in the vicinity of the Fermi level. It is anticipated that the choice of a smaller commensurate unit cell for the representation of the electronic structure will be useful for the study of epitaxial two-dimensional materials on various substrates in general.

arXiv comment7 pages, 7 figures

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• Single-particle excitation of core states in epitaxial silicene
• Stacking-configuration-enriched essential properties in bilayer silicenes
• Electrical control of a confined electron spin in a silicene quantum dot
• Bandgap engineering in an epitaxial two-dimensional honeycomb Si${}_{6-x}$Ge${}_x$ alloy
• Realization of intrinsically broken Dirac cones in graphene via the momentum-resolved electronic band structure
• Concentration-Diversified Magnetic and Electronic Properties of Halogen-Adsorbed Silicene